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dssp
Commits
18921fa8
Unverified
Commit
18921fa8
authored
Jan 04, 2024
by
Maarten L. Hekkelman
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Updated for newer code
parent
24c657e5
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2 changed files
with
29 additions
and
23 deletions
+29
-23
Dockerfile
+13
-13
README.md
+16
-10
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Dockerfile
View file @
18921fa8
FROM
ubuntu:2
0
.04
FROM
ubuntu:2
2
.04
ENV
TZ="
America/New_York
"
ENV
TZ="
Europe/Amsterdam
"
RUN
apt-get update
&&
\
apt-get install
-yq
tzdata
&&
\
ln
-fs
/usr/share/zoneinfo/
America/New_York
/etc/localtime
&&
\
ln
-fs
/usr/share/zoneinfo/
Europe/Amsterdam
/etc/localtime
&&
\
dpkg-reconfigure
-f
noninteractive tzdata
&&
\
apt install
-y
build-essential cmake zlib1g-dev git libeigen3-dev
...
...
@@ -12,10 +12,11 @@ WORKDIR /build
# Build and install libcifpp
# https://github.com/PDB-REDO/libcifpp
RUN
cd
/build
&&
\
git clone https://github.com/PDB-REDO/libcifpp.git
--recurse-submodules
&&
\
git clone https://github.com/PDB-REDO/libcifpp.git
&&
\
cd
libcifpp
&&
\
cmake
-S
.
-B
build
-DCMAKE_INSTALL_PREFIX
=
/root/.local
-DCMAKE_BUILD_TYPE
=
Release
&&
\
cmake
--build
build
&&
\
cmake
-S
.
-B
build
-DCMAKE_BUILD_TYPE
=
Release
\
-DBUILD_TESTING
=
OFF
-DCIFPP_DOWNLOAD_CCD
=
OFF
&&
\
cmake
--build
build
-j
$(
nproc
)
&&
\
cmake
--install
build
&&
\
echo
"libcifpp installed"
...
...
@@ -24,19 +25,18 @@ RUN cd /build && \
RUN
cd
/build
&&
\
git clone https://github.com/mhekkel/libmcfp.git
&&
\
cd
libmcfp
&&
\
mkdir build
&&
\
cd
build
&&
\
cmake ..
&&
\
cmake
--build
.
&&
\
cmake
--install
.
&&
\
cmake
-S
.
-B
build
-DBUILD_TESTING
=
OFF
&&
\
cmake
--build
build
-j
$(
nproc
)
&&
\
cmake
--install
build
&&
\
echo
"libmcfp installed"
# Build and install dssp
COPY
. /src
RUN
cd
/src
&&
\
rm
-rf
build
&&
\
mkdir build
&&
\
cmake
-S
.
-B
build
-DCMAKE_BUILD_TYPE
=
Release
-D
CMAKE_PREFIX_PATH
=
/root/.local/lib/cmake/cifpp/
&&
\
cmake
--build
build
&&
\
cmake
-S
.
-B
build
-DCMAKE_BUILD_TYPE
=
Release
-D
BUILD_TESTING
=
OFF
&&
\
cmake
--build
build
-j
$(
nproc
)
&&
\
cmake
--install
build
&&
\
echo
"dssp installed"
&&
\
rm
-rf
/src /build
...
...
README.md
View file @
18921fa8
...
...
@@ -33,7 +33,7 @@ Make sure you install [libcif++](https://github.com/PDB-REDO/libcifpp) and [libm
After that, building should be as easy as typing:
```
bash
```
console
git clone https://github.com/PDB-REDO/dssp.git
cd dssp
mkdir build
...
...
@@ -50,21 +50,28 @@ See [manual page](doc/mkdssp.md) for more info. Or even better, see the [DSSP we
Docker
------
Build the image yourself:
Build the image yourself:
```
bash
```
console
git clone https://github.com/PDB-REDO/dssp.git
docker build
-t
dssp
.
cd dssp
sudo docker build -t dssp .
```
Or pull from Docker Hub:
```
bash
docker pull stephenturner/dssp
&&
docker tag stephenturner/dssp dssp
```
console
sudo
docker pull stephenturner/dssp && docker tag stephenturner/dssp dssp
```
Usage:
```
bash
docker run
--rm
dssp
```
\ No newline at end of file
```
console
sudo docker run --rm dssp
```
To run dssp on the file
`/srv/data/pdb/pdb/cb/pdb1cbs.ent.gz`
:
```
console
sudo docker run --rm -it -v /srv/data/pdb/pdb:/tmp/pdb dssp /tmp/pdb/cb/pdb1cbs.ent.gz
```
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